Cover Image

SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Huang, Yanwen, Gao, Bowen, Jia, Yinjun, Ma, Hongbo, Ma, Wei-Ying, Zhang, Ya-Qin, Lan, Yanyan
Format:	Preprint
Published:	2024
Subjects:	Biomolecules Machine Learning
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Multi-level Interaction Modeling for Protein Mutational Effect Prediction
by: Mo, Yuanle, et al.
Published: (2024)

Pushing the boundaries of Structure-Based Drug Design through Collaboration with Large Language Models
by: Gao, Bowen, et al.
Published: (2025)

AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation
by: Zhu, Wenyu, et al.
Published: (2025)

PharmAgents: Building a Virtual Pharma with Large Language Model Agents
by: Gao, Bowen, et al.
Published: (2025)

From Theory to Therapy: Reframing SBDD Model Evaluation via Practical Metrics
by: Gao, Bowen, et al.
Published: (2024)

Coder as Editor: Code-driven Interpretable Molecular Optimization
by: Zhu, Wenyu, et al.
Published: (2025)

Rethinking Specificity in SBDD: Leveraging Delta Score and Energy-Guided Diffusion
by: Gao, Bowen, et al.
Published: (2024)

Cross-Chirality Generalization by Axial Vectors for Hetero-Chiral Protein-Peptide Interaction Design
by: Yang, Ziyi, et al.
Published: (2026)

UniGEM: A Unified Approach to Generation and Property Prediction for Molecules
by: Feng, Shikun, et al.
Published: (2024)

SeedFold: Scaling Biomolecular Structure Prediction
by: Zhou, Yi, et al.
Published: (2025)

Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks
by: Qiu, Keyue, et al.
Published: (2024)

UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation Learning
by: Feng, Shikun, et al.
Published: (2024)

PyMOLfold: Interactive Protein and Ligand Structure Prediction in PyMOL
by: Ford, Colby T., et al.
Published: (2025)

UniMAP: Universal SMILES-Graph Representation Learning
by: Feng, Shikun, et al.
Published: (2023)

MolTextNet: A Two-Million Molecule-Text Dataset for Multimodal Molecular Learning
by: Zhu, Yihan, et al.
Published: (2025)

Full-Atom Peptide Design with Geometric Latent Diffusion
by: Kong, Xiangzhe, et al.
Published: (2024)

Contextual Molecule Representation Learning from Chemical Reaction Knowledge
by: Tang, Han, et al.
Published: (2024)

SCOP: A Sequence-Structure Contrast-Aware Framework for Protein Function Prediction
by: Ma, Runze, et al.
Published: (2024)

PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein Interaction Prediction
by: Wu, Lirong, et al.
Published: (2024)

ProtScan: Modeling and Prediction of RNA-Protein Interactions
by: Corrado, Gianluca, et al.
Published: (2024)

An Energy-Adaptive Elastic Equivariant Transformer Framework for Protein Structure Representation
by: Zhang, Zhongyue, et al.
Published: (2025)

Into the Unknown: From Structure to Disorder in Protein Function Prediction
by: Kolarić, Đesika, et al.
Published: (2025)

ProtComposer: Compositional Protein Structure Generation with 3D Ellipsoids
by: Stark, Hannes, et al.
Published: (2025)

S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search
by: Zhou, Gengmo, et al.
Published: (2024)

XDIP: A Curated X-ray Absorption Spectrum Dataset for Iron-Containing Proteins
by: Wang, Yufeng, et al.
Published: (2025)

Hermes: Large DEL Datasets Train Generalizable Protein-Ligand Binding Prediction Models
by: Kleinsasser, Maxwell, et al.
Published: (2026)

DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction Prediction
by: Lin, Haoyu, et al.
Published: (2024)

Decoding Polyphenol-Protein Interactions with Deep Learning: From Molecular Mechanisms to Food Applications
by: Liu, Qiang, et al.
Published: (2025)

ProtTeX: Structure-In-Context Reasoning and Editing of Proteins with Large Language Models
by: Ma, Zicheng, et al.
Published: (2025)

End-to-End Reverse Screening Identifies Protein Targets of Small Molecules Using HelixFold3
by: Xu, Shengjie, et al.
Published: (2026)

SeedProteo: Accurate De Novo All-Atom Design of Protein Binders
by: Qu, Wei, et al.
Published: (2025)

DiffBP: Generative Diffusion of 3D Molecules for Target Protein Binding
by: Lin, Haitao, et al.
Published: (2022)

AMix-1: A Pathway to Test-Time Scalable Protein Foundation Model
by: Lv, Changze, et al.
Published: (2025)

Scaling Structure Aware Virtual Screening to Billions of Molecules with SPRINT
by: McNutt, Andrew T., et al.
Published: (2024)

Protein FID: Improved Evaluation of Protein Structure Generative Models
by: Faltings, Felix, et al.
Published: (2025)

Atom-level Protein Representation Learning Improves Protein Structure Prediction
by: Kim, Taewon, et al.
Published: (2026)

Steering Protein Family Design through Profile Bayesian Flow
by: Gong, Jingjing, et al.
Published: (2025)

Hierarchical Multi-Label Contrastive Learning for Protein-Protein Interaction Prediction Across Organisms
by: Liu, Shiyi, et al.
Published: (2025)

ContactNet: Geometric-Based Deep Learning Model for Predicting Protein-Protein Interactions
by: Halfon, Matan, et al.
Published: (2024)

Multi-Scale Representation Learning for Protein Fitness Prediction
by: Zhang, Zuobai, et al.
Published: (2024)